MMsINC Database Search


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MMsINC code: MMs02922868

Type: Neutral
Formula: C₁₁H₄F₇N₃O

SMILES:

Fc1c(NC(=O)c2n(ncc2)C(F)F)c(F)c(F)c(F)c1F

InChI:

InChI=1/C11H4F7N3O/c12-4-5(13)7(15)9(8(16)6(4)14)20-10(22)3-1-2-19-21(3)11(17)18/h1-2,11H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0871 kcal/mol

Physical Properties
Molecular Weight: 327.159 g/mol	logS: -3.39661	SlogP: 3.3215	Reactive groups: 0

Topological Properties
Globularity: 0.0607075	Sterimol/B1: 2.34563	Sterimol/B2: 2.56495	Sterimol/B3: 3.57625
Sterimol/B4: 5.52629	Sterimol/L: 13.2777

Surface and Volume Properties
Accessible surface: 452.314	Positive charged surface: 180.384	Negative charged surface: 271.931	Volume: 215.25
Hydrophobic surface: 328.321	Hydrophilic surface: 123.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.